GENERAL INFO

Title: zundel_cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305359
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: H5O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -153.124368779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7009 5.4552 0.3085 5.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9516 4.5528 -7.4233 5.4401 1.1187 3.9975

JOB |

Energies

Energy Value Units
SCF Done: -153.124368779 Eh
Zero-point correction 0.056969 Eh
Thermal correction to Energy 0.061593 Eh
Thermal correction to Enthalpy 0.062537 Eh
Thermal correction to Gibbs Free Energy 0.032396 Eh
Sum of electronic and zero-point Energies -153.067400 Eh
Sum of electronic and thermal Energies -153.062776 Eh
Sum of electronic and thermal Enthalpies -153.061832 Eh
Sum of electronic and thermal Free Energies -153.091972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7009 5.4552 0.3085 5.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9516 4.5528 -7.4233 5.4401 1.1187 3.9975

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